7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide

C25H41FN6O3 — CID 89167776

IUPAC7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
SMILESN/C(=N\CCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccnc(F)c1
InChIInChI=1S/C25H41FN6O3/c26-23-20-21(11-13-28-23)30-25(27)29-12-7-2-1-6-10-24(33)32(22-8-4-3-5-9-22)35-19-16-31-14-17-34-18-15-31/h11,13,20,22H,1-10,12,14-19H2,(H3,27,28,29,30)
InChIKeyVVHSCPAGHBMHOD-UHFFFAOYSA-N
MW492.64 g/mol
LogP3.32
Rot. Bonds13

About 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide

7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide (PubChem CID 89167776) has the molecular formula C25H41FN6O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide.

Molecular Properties

Compound Name7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
PubChem CID89167776
Molecular FormulaC25H41FN6O3
Molecular Weight492.64 g/mol
Exact Mass492.32
IUPAC Name7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
SMILESN/C(=N\CCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccnc(F)c1
InChIInChI=1S/C25H41FN6O3/c26-23-20-21(11-13-28-23)30-25(27)29-12-7-2-1-6-10-24(33)32(22-8-4-3-5-9-22)35-19-16-31-14-17-34-18-15-31/h11,13,20,22H,1-10,12,14-19H2,(H3,27,28,29,30)
InChIKeyVVHSCPAGHBMHOD-UHFFFAOYSA-N
XLogP3.32
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
The IUPAC name of 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide (CID 89167776) is 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide.
What is the SMILES notation for 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
The canonical SMILES for 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide is N/C(=N\CCCCCCC(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccnc(F)c1.
What is the InChIKey of 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
The InChIKey is VVHSCPAGHBMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FN6O3/c26-23-20-21(11-13-28-23)30-25(27)29-12-7-2-1-6-10-24(33)32(22-8-4-3-5-9-22)35-19-16-31-14-17-34-18-15-31/h11,13,20,22H,1-10,12,14-19H2,(H3,27,28,29,30).
What are the key properties of 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide?
7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide has a molecular weight of 492.64 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[amino-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide is sourced from PubChem (CID 89167776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).